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CHEMBLOCK-ZINC03623699

 MMsINC code: MMs00538570
Type: Ionized
Formula: C19H18Cl2NO4-
SMILES:   Clc1ccc(Cl)cc1C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1
InChI:   InChI=1/C19H19Cl2NO4/c1-2-9-26-14-6-3-12(4-7-14)17(11-18(23)24)22-19(25)15-10-13(20)5-8-16(15)21/h3-8,10,17H,2,9,11H2,1H3,(H,22,25)(H,23,24)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.262 g/mol  logS: -5.48506  SlogP: 3.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758266  Sterimol/B1: 3.50151  Sterimol/B2: 4.33265  Sterimol/B3: 4.81459
  Sterimol/B4: 7.83405  Sterimol/L: 18.51 
 
 Surface and Volume Properties
  Accessible surface: 651.993  Positive charged surface: 315.97  Negative charged surface: 336.023  Volume: 351.375
  Hydrophobic surface: 502.41  Hydrophilic surface: 149.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00538569
CHEMBLOCK-ZINC03623699